GENERAL INFO

Title: 000153408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 O 7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1425.63131792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8688 -0.1448 -2.1113 2.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4858 -156.8825 -172.7311 4.0783 1.5882 11.2696

JOB |

Energies

Energy Value Units
SCF Done: -1425.63130519 Eh
Zero-point correction 0.381532 Eh
Thermal correction to Energy 0.408299 Eh
Thermal correction to Enthalpy 0.409243 Eh
Thermal correction to Gibbs Free Energy 0.323418 Eh
Sum of electronic and zero-point Energies -1425.249774 Eh
Sum of electronic and thermal Energies -1425.223006 Eh
Sum of electronic and thermal Enthalpies -1425.222062 Eh
Sum of electronic and thermal Free Energies -1425.307887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8682 0.3719 2.0842 2.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9711 -154.1874 -175.4548 -5.8296 -0.2118 8.9983

Report data Creative Commons License
This HTML file Creative Commons License